2-amino-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-ol

• ChemBase ID: 278724
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1(n(ccc1)C)C(O)CN
• Canonical SMILES: NCC(c1cccn1C)O
• InChI: InChI=1S/C7H12N2O/c1-9-4-2-3-6(9)7(10)5-8/h2-4,7,10H,5,8H2,1H3
• InChIKey: YPEDCPNXDIGKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(1-methylpyrrol-2-yl)ethanol
• Synonyms: 2-amino-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD09041281
• PubChem SID: 164334634
• PubChem CID: 16767868

CALCULATED PROPERTIES

• Acid pKa: 13.877814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2575788
• LogD (pH = 7.4): -2.0968504
• Log P: -0.30775937
• Molar Refractivity: 40.0269 cm^3
• Polarizability: 15.617752 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.653

Product Information

• Purity: 95%